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PUBCHEM-ZINC00665952

MMsINC code: MMs02723393

Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)NCc1ccncc1
InChI:   InChI=1/C23H25N3O3S/c1-18(21-5-3-2-4-6-21)26-30(28,29)22-10-7-19(8-11-22)9-12-23(27)25-17-20-13-15-24-16-14-20/h2-8,10-11,13-16,18,26H,9,12,17H2,1H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.1941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -3.91725  SlogP: 3.73197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497783  Sterimol/B1: 2.42235  Sterimol/B2: 3.47798  Sterimol/B3: 5.49955
  Sterimol/B4: 7.12749  Sterimol/L: 20.9949 
 
 Surface and Volume Properties
  Accessible surface: 736.061  Positive charged surface: 455.402  Negative charged surface: 280.659  Volume: 405.625
  Hydrophobic surface: 578.786  Hydrophilic surface: 157.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.